1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C23H15F3N6O2 — CID 171099108

IUPAC1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCc1cccc(-c2nc(-n3ccc(-n4cncn4)nc3=O)c(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C23H15F3N6O2/c1-14-3-2-4-16(11-14)21-30-20(19(34-21)15-5-7-17(8-6-15)23(24,25)26)31-10-9-18(29-22(31)33)32-13-27-12-28-32/h2-13H,1H3
InChIKeyXAEUSTCSPIYFGI-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.46
Rot. Bonds4

About 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 171099108) has the molecular formula C23H15F3N6O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID171099108
Molecular FormulaC23H15F3N6O2
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCc1cccc(-c2nc(-n3ccc(-n4cncn4)nc3=O)c(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C23H15F3N6O2/c1-14-3-2-4-16(11-14)21-30-20(19(34-21)15-5-7-17(8-6-15)23(24,25)26)31-10-9-18(29-22(31)33)32-13-27-12-28-32/h2-13H,1H3
InChIKeyXAEUSTCSPIYFGI-UHFFFAOYSA-N
XLogP4.46
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 171099108) is 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is Cc1cccc(-c2nc(-n3ccc(-n4cncn4)nc3=O)c(-c3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is XAEUSTCSPIYFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O2/c1-14-3-2-4-16(11-14)21-30-20(19(34-21)15-5-7-17(8-6-15)23(24,25)26)31-10-9-18(29-22(31)33)32-13-27-12-28-32/h2-13H,1H3.
What are the key properties of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 464.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 171099108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).